N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase ID: 227255
• Molecular Formular: C22H27FN4O2
• Molecular Mass: 398.4737832
• Monoisotopic Mass: 398.21180434
• SMILES: n1(nc(ccc1=O)c1ccc(cc1)F)CC(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(Cn1nc(ccc1=O)c1ccc(cc1)F)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C22H27FN4O2/c23-18-8-6-16(7-9-18)19-10-11-22(29)27(25-19)15-21(28)24-14-17-4-3-13-26-12-2-1-5-20(17)26/h6-11,17,20H,1-5,12-15H2,(H,24,28)/t17-,20+/m0/s1
• InChIKey: YRBJIDYHHRIDGU-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-fluorophenyl)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide

Database IDs

• PubChem SID: 164283165
• PubChem CID: 71754386

CALCULATED PROPERTIES

• Acid pKa: 14.754084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3131523
• LogD (pH = 7.4): 0.006431804
• Log P: 2.060074
• Molar Refractivity: 110.6025 cm^3
• Polarizability: 41.698017 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds